forked from lijiext/lammps
56 lines
1.1 KiB
Plaintext
Executable File
56 lines
1.1 KiB
Plaintext
Executable File
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants
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variable T_depart equal 300
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variable dt equal 0.0002
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# =======================================================================
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.Alpha
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# ^ Orthorombic box of corundum strcture
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mass 1 16.00
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group Oxy type 1
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compute chargeOxy Oxy property/atom q
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compute q_Oxy Oxy reduce ave c_chargeOxy
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mass 2 26.98
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group Al type 2
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compute chargeAl Al property/atom q
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compute q_Al Al reduce ave c_chargeAl
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velocity all create ${T_depart} 277387
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pair_style smtbq
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pair_coeff * * ffield.smtbq.Al2O3 O Al
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neighbor 0.5 bin
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neigh_modify every 20 delay 0 check yes
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timestep ${dt}
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thermo_style custom step temp press pe ke etotal c_q_Al c_q_Oxy lx ly lz vol
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thermo_modify flush yes
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thermo 1
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#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
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fix 3 all nve
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run 10
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unfix 3
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thermo 1
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fix 1 all box/relax tri 0.0 vmax 0.001
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minimize 1.0e-3 1.0e-5 1000 10000
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unfix 1
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thermo 1
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fix 3 all nve
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run 10
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